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49
Manuscript/rsdft-cipsi-qmc.bib
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@ -1,13 +1,23 @@
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-08-16 14:01:03 +0200
%% Created for Pierre-Francois Loos at 2020-08-16 15:38:12 +0200
%% Saved with string encoding Unicode (UTF-8)
@article{Giner_2013,
Author = {E. Giner and A. Scemama and M. Caffarel},
Date-Added = {2020-08-16 15:38:03 +0200},
Date-Modified = {2020-08-16 15:38:03 +0200},
Journal = {Can. J. Chem.},
Pages = {879},
Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
Volume = {91},
Year = {2013}}
@article{Becke_2014,
Author = {A. D. Becke},
Date-Added = {2020-08-16 14:00:56 +0200},
@ -970,16 +980,6 @@
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01170}}
@article{Giner_2013,
Author = {Giner Emmanuel and Scemama Anthony and Caffarel Michel},
Journal = {Can. J. Chem.},
Month = {Apr},
Publisher = {NRC Research Press},
Title = {{Using perturbatively selected configuration interaction in quantum Monte Carlo calculations}},
Url = {https://www.nrcresearchpress.com/doi/10.1139/cjc-2013-0017},
Year = {2013},
Bdsk-Url-1 = {https://www.nrcresearchpress.com/doi/10.1139/cjc-2013-0017}}
@article{Bender_1969,
Author = {Bender, Charles F. and Davidson, Ernest R.},
Doi = {10.1103/PhysRev.183.23},
@ -1367,19 +1367,16 @@
Volume = {100},
Year = {2004}}
@article{Nightingale_2001,
author = {Nightingale, M. P. and Melik-Alaverdian, Vilen},
title = {{Optimization of Ground- and Excited-State Wave Functions and van der Waals
Clusters}},
journal = {Phys. Rev. Lett.},
volume = {87},
number = {4},
pages = {043401},
year = {2001},
month = {Jul},
issn = {1079-7114},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.87.043401}
}
Author = {Nightingale, M. P. and Melik-Alaverdian, Vilen},
Doi = {10.1103/PhysRevLett.87.043401},
Issn = {1079-7114},
Journal = {Phys. Rev. Lett.},
Month = {Jul},
Number = {4},
Pages = {043401},
Publisher = {American Physical Society},
Title = {{Optimization of Ground- and Excited-State Wave Functions and van der Waals Clusters}},
Volume = {87},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.87.043401}}

12
Manuscript/rsdft-cipsi-qmc.tex
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@ -168,9 +168,9 @@ Another approach consists in considering the FN-DMC method as a
\emph{post-FCI method}. The trial wave function is obtained by
approaching the FCI with a selected configuration interaction (SCI)
method such as CIPSI for instance.\cite{Giner_2013,Giner_2015,Caffarel_2016_2}
\toto{When the basis set is enlarged, the trial wave function gets closer to
When the basis set is enlarged, the trial wave function gets closer to
the exact wave function, so we expect the nodal surface to be
improved.\cite{Caffarel_2016} }
improved.\cite{Caffarel_2016}
This technique has the advantage of using the FCI nodes in a given basis
set, which is perfectly well defined and therefore makes the calculations reproducible in a
black-box way without needing any expertise in QMC.
@ -486,9 +486,9 @@ range separation parameter (\ie, $0 < \mu < +\infty$).
For this purpose, we consider a weakly correlated molecular system, namely the water
molecule near its equilibrium geometry. \cite{Caffarel_2016}
We then generate trial wave functions $\Psi^\mu$ for multiple values of
\toto{$\mu$, and compute the associated fixed-node energy keeping fixed all the
$\mu$, and compute the associated fixed-node energy keeping fixed all the
parameters such as the CI coefficients and molecular orbitals impacting the
nodal surface.}
nodal surface.
%======================================================
\subsection{Fixed-node energy of $\Psi^\mu$}
@ -535,8 +535,8 @@ Such behaviour can be directly compared to the common practice of
re-optimizing the multideterminant part of a trial wave function $\Psi$ (the so-called Slater part) in the presence of the exponentiated Jastrow factor $e^J$. \cite{Umrigar_2005,Scemama_2006c,Umrigar_2007,Toulouse_2007,Toulouse_2008}
Hence, in the present paragraph, we would like to elaborate further on the link between RS-DFT
and wave function optimization in the presence of a Jastrow factor.
\toto{For simplicity in the comparison, the molecular orbitals and the Jastrow
factor are kept fixed: only the CI coefficients are modified.}
For simplicity in the comparison, the molecular orbitals and the Jastrow
factor are kept fixed: only the CI coefficients are modified.
Let us assume a fixed Jastrow factor $J(\br_1, \ldots , \br_N)$,
and a corresponding Slater-Jastrow wave function $\Phi = e^J \Psi$,